#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:39:31 +0200 (Mon, 07 Mar 2016) $
#$Revision: 782 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/10/20001039.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_20001039
loop_
_publ_author_name
'Huan, Tran Doan'
'Mannodi-Kanakkithodi, Arun'
'Kim, Chiho'
'Sharma, Vinit'
'Pilania, Ghanshyam'
'Ramprasad, Rampi'
_publ_section_title
;
 A polymer dataset for accelerated property prediction and design
;
_journal_name_full               'Sci. Data'
_journal_page_first              160012
_journal_paper_doi               10.1038/sdata.2016.12
_journal_volume                  3
_journal_year                    2016
_chemical_formula_structural     H3C5S2NO
_chemical_formula_sum            'C5 H3 N O S2'
_space_group_IT_number           1
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                102.76704599
_cell_angle_beta                 97.70189582
_cell_angle_gamma                109.37999391
_cell_formula_units_Z            1
_cell_length_a                   4.40530500
_cell_length_b                   5.68207659
_cell_length_c                   6.03078842
_cell_volume                     135.311
_cod_data_source_file            0261.cif
_cod_data_source_block           H3C5S2NO
_cod_original_cell_volume        135.310877593
_cod_chemical_formula_sum_orig   'H3 C5 S2 N1 O1'
_tcod_database_code              20001039
_tcod_source_structure_database_id 0261
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0261
_tcod_source_structure_database_version 1.2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C1 1 0.641265 0.146631 0.315809 1
C C2 1 0.558879 0.269901 0.512726 1
C C3 1 0.368286 0.093789 0.616295 1
C C4 1 0.507875 0.875510 0.256824 1
C C5 1 0.546871 0.700785 0.061129 1
H H6 1 0.153040 0.996742 0.883154 1
H H7 1 0.793589 0.247510 0.214120 1
H H8 1 0.643989 0.477524 0.588818 1
N N9 1 0.284074 0.149989 0.828031 1
O O10 1 0.783474 0.753636 0.963483 1
S S11 1 0.270636 0.771626 0.456640 1
S S12 1 0.169795 0.410096 0.935563 1
